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Information card for entry 1549987
Preview
| Coordinates | 1549987.cif |
|---|---|
| Structure factors | 1549987.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan |
|---|---|
| Formula | C17 H18 O2 |
| Calculated formula | C17 H18 O2 |
| SMILES | o1c2ccccc2c2cc(OCCCCC)ccc12 |
| Title of publication | A dibenzofuran derivative: 2-(pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan |
| Authors of publication | Goyal, Navneet; Donahue, James P.; Do, Camilla; Perry, Timothy; Bongay-Williams, Kyla; Foroozesh, Maryam |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181306 |
| a | 7.841 ± 0.004 Å |
| b | 8.203 ± 0.004 Å |
| c | 11.08 ± 0.006 Å |
| α | 79.131 ± 0.007° |
| β | 85.616 ± 0.006° |
| γ | 74.077 ± 0.006° |
| Cell volume | 672.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549987.cif 1549987.hkl |
| 211236 | 2018-09-29 | cif/ hkl/ Adding structures of 1549987 via cif-deposit CGI script. |
1549987.cif 1549987.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.